5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carboxamide

• ChemBase ID: 270868
• Molecular Formular: C11H17N5O
• Molecular Mass: 235.28558
• Monoisotopic Mass: 235.14331019
• SMILES: c1(c(nnc(c1C)C)N1CCNCC1)C(=O)N
• Canonical SMILES: NC(=O)c1c(nnc(c1C)C)N1CCNCC1
• InChI: InChI=1S/C11H17N5O/c1-7-8(2)14-15-11(9(7)10(12)17)16-5-3-13-4-6-16/h13H,3-6H2,1-2H3,(H2,12,17)
• InChIKey: XABSHLJFYSPNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carboxamide
• IUPAC Traditional name: 5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carboxamide
• Synonyms: 5,6-dimethyl-3-(piperazin-1-yl)pyridazine-4-carboxamide

Database IDs

• MDL Number: MFCD17977016
• PubChem SID: 164326778
• PubChem CID: 50987617

CALCULATED PROPERTIES

• Acid pKa: 13.443857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.482736
• LogD (pH = 7.4): -1.8787514
• Log P: -0.56219167
• Molar Refractivity: 67.973 cm^3
• Polarizability: 24.242493 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.311

Product Information

• Purity: 95%